MedKoo Cat#: 530384 | Name: PAT-347 sodium

Description:

WARNING: This product is for research use only, not for human or veterinary use.

PAT-347 is a potent Autotaxin Inhibitor. Autotaxin (ATX) is a secreted enzyme responsible for the hydrolysis of lysophosphatidylcholine (LPC) to the bioactive lysophosphatidic acid (LPA) and choline. The ATX-LPA signaling pathway is implicated in cell survival, migration, and proliferation; thus, the inhibition of ATX is a recognized therapeutic target for a number of diseases including fibrotic diseases, cancer, and inflammation, among others.

Chemical Structure

PAT-347 sodium
PAT-347 sodium
CAS#2650082-35-0 (sodium)

Theoretical Analysis

MedKoo Cat#: 530384

Name: PAT-347 sodium

CAS#: 2650082-35-0 (sodium)

Chemical Formula: C28H20ClF2N2NaO3S

Exact Mass: 560.0749

Molecular Weight: 560.98

Elemental Analysis: C, 59.95; H, 3.59; Cl, 6.32; F, 6.77; N, 4.99; Na, 4.10; O, 8.56; S, 5.72

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Synonym
PAT-347; PAT 347; PAT347.
IUPAC/Chemical Name
sodium 3-((6-chloro-7-fluoro-2-methyl-1-(2-oxo-2-(spiro[cyclopropane-1,3'-indolin]-1'-yl)ethyl)-1H-indol-3-yl)thio)-2-fluorobenzoate
InChi Key
SSBGAZDYHLKALW-UHFFFAOYSA-M
InChi Code
InChI=1S/C28H21ClF2N2O3S.Na/c1-15-26(37-21-8-4-5-16(23(21)30)27(35)36)17-9-10-19(29)24(31)25(17)32(15)13-22(34)33-14-28(11-12-28)18-6-2-3-7-20(18)33;/h2-10H,11-14H2,1H3,(H,35,36);/q;+1/p-1
SMILES Code
O=C(CN1C(C)=C(SC2=CC=CC(C(O[Na])=O)=C2F)C3=C1C(F)=C(Cl)C=C3)N4CC5(CC5)C6=CC=CC=C64
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>2 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 560.98 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Structure–Activity Relationships of Small Molecule Autotaxin Inhibitors with a Discrete Binding Mode Lisa M. MillerWillem-Jan KeuneDiana CastagnaLouise C. YoungEmma L. DuffyFrances PotjewydFernando Salgado-PoloPaloma Engel GarcíaDima SemaanJohn M. PritchardAnastassis PerrakisSimon J. F. MacdonaldCraig JamiesonAllan J. B. Watson Publication Date (Web): December 16, 2016 (Article) DOI: 10.1021/acs.jmedchem.6b01597